#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:46:15 +0300 (Tue, 05 May 2020) $
#$Revision: 251570 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/61/7126199.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7126199
loop_
_publ_author_name
'Kelley, Steven P.'
'Smetana, Volodymyr'
'Emerson, Stephen D.'
'Mudring, Anja-Verena'
'Rogers, Robin D.'
_publ_section_title
;
 Benchtop access to anhydrous actinide N-donor coordination complexes
 using ionic liquids.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4232
_journal_page_last               4235
_journal_paper_doi               10.1039/c9cc09852f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C12 H22 N10 O18 Th'
_chemical_formula_weight         826.43
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-11-25 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7722(3)
_cell_length_b                   11.8036(4)
_cell_length_c                   23.0503(8)
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.74
_cell_measurement_theta_min      2.47
_cell_volume                     2658.79(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            62026
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         1.767
_exptl_absorpt_coefficient_mu    5.707
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_description       Polyhedron
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.481
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0263P)²+4.8624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0590
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2991
_reflns_number_total             3885
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc09852f2.cif
_cod_data_source_block           Th(NO3)6mim2b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126194--7126200.cif.
;
_cod_database_code               7126199
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.444
_shelx_estimated_absorpt_t_max   0.599
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th Th -0.2500 -0.2500 0.09882(2) 0.01374(5) Uani 1 2 d S T P . .
O1 O -0.3705(2) -0.19065(18) 0.19215(9) 0.0198(4) Uani 1 1 d . . . . .
O2 O -0.5037(2) -0.2049(2) 0.11782(9) 0.0210(4) Uani 1 1 d . . . . .
O3 O -0.5867(2) -0.1489(2) 0.20103(10) 0.0294(5) Uani 1 1 d . . . . .
O4 O -0.1192(2) -0.08668(18) 0.14662(8) 0.0198(4) Uani 1 1 d . . . . .
O5 O -0.2970(2) -0.03698(19) 0.09725(9) 0.0210(4) Uani 1 1 d . . . . .
O6 O -0.1670(2) 0.09250(19) 0.13670(11) 0.0282(5) Uani 1 1 d . . . . .
O7 O -0.4094(2) -0.35680(19) 0.02980(9) 0.0230(4) Uani 1 1 d . . . . .
O8 O -0.3764(2) -0.1809(2) 0.00886(9) 0.0266(5) Uani 1 1 d . . . . .
O9 O -0.5151(4) -0.2828(3) -0.04383(13) 0.0592(10) Uani 1 1 d . . . . .
N1 N -0.0983(2) -0.1131(2) 0.34461(10) 0.0187(5) Uani 1 1 d . . . . .
N3 N -0.2241(3) -0.0096(3) 0.40066(11) 0.0242(6) Uani 1 1 d . . . . .
N4 N -0.4919(2) -0.1805(2) 0.17150(11) 0.0198(5) Uani 1 1 d . . . . .
N5 N -0.1932(2) -0.0055(2) 0.12749(11) 0.0188(5) Uani 1 1 d . . . . .
N6 N -0.4371(3) -0.2741(2) -0.00341(12) 0.0296(6) Uani 1 1 d . . . . .
C2 C -0.1010(3) -0.0550(3) 0.39364(12) 0.0195(5) Uani 1 1 d . . . . .
H2 H -0.0264 -0.0469 0.4198 0.023 Uiso 1 1 calc R U . . .
C4 C -0.3034(3) -0.0395(3) 0.35365(15) 0.0287(7) Uani 1 1 d . . . . .
H4 H -0.3961 -0.0186 0.3473 0.034 Uiso 1 1 calc R U . . .
C5 C -0.2254(3) -0.1039(3) 0.31825(15) 0.0267(7) Uani 1 1 d . . . . .
H5 H -0.2523 -0.1366 0.2823 0.032 Uiso 1 1 calc R U . . .
C6 C 0.0216(3) -0.1734(3) 0.32121(13) 0.0225(6) Uani 1 1 d . . . . .
H6A H -0.0065 -0.2497 0.3080 0.027 Uiso 1 1 calc R U . . .
H6B H 0.0907 -0.1829 0.3523 0.027 Uiso 1 1 calc R U . . .
C7 C 0.0845(3) -0.1095(3) 0.27113(13) 0.0253(6) Uani 1 1 d . . . . .
H7A H 0.0170 -0.1017 0.2400 0.038 Uiso 1 1 calc R U . . .
H7B H 0.1643 -0.1511 0.2567 0.038 Uiso 1 1 calc R U . . .
H7C H 0.1131 -0.0342 0.2843 0.038 Uiso 1 1 calc R U . . .
C8 C -0.2657(3) 0.0639(3) 0.44877(16) 0.0343(8) Uani 1 1 d . . . . .
H8A H -0.1941 0.0640 0.4786 0.051 Uiso 1 1 calc R U . . .
H8B H -0.3513 0.0356 0.4655 0.051 Uiso 1 1 calc R U . . .
H8C H -0.2794 0.1412 0.4344 0.051 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Th O8 71.06(11) 2_445 . ?
O8 Th O1 112.00(7) 2_445 2_445 ?
O8 Th O1 176.61(7) . 2_445 ?
O8 Th O1 176.61(7) 2_445 . ?
O8 Th O1 112.00(7) . . ?
O1 Th O1 64.98(9) 2_445 . ?
O8 Th O5 65.56(7) 2_445 2_445 ?
O8 Th O5 113.00(7) . 2_445 ?
O1 Th O5 70.05(7) 2_445 2_445 ?
O1 Th O5 111.42(7) . 2_445 ?
O8 Th O5 113.00(7) 2_445 . ?
O8 Th O5 65.56(7) . . ?
O1 Th O5 111.42(7) 2_445 . ?
O1 Th O5 70.05(7) . . ?
O5 Th O5 178.38(9) 2_445 . ?
O8 Th O7 68.36(7) 2_445 . ?
O8 Th O7 49.95(7) . . ?
O1 Th O7 132.08(7) 2_445 . ?
O1 Th O7 112.27(7) . . ?
O5 Th O7 67.42(7) 2_445 . ?
O5 Th O7 111.49(7) . . ?
O8 Th O7 49.95(7) 2_445 2_445 ?
O8 Th O7 68.36(7) . 2_445 ?
O1 Th O7 112.26(7) 2_445 2_445 ?
O1 Th O7 132.08(7) . 2_445 ?
O5 Th O7 111.49(7) 2_445 2_445 ?
O5 Th O7 67.42(7) . 2_445 ?
O7 Th O7 103.10(10) . 2_445 ?
O8 Th O4 110.54(7) 2_445 2_445 ?
O8 Th O4 110.43(7) . 2_445 ?
O1 Th O4 70.18(6) 2_445 2_445 ?
O1 Th O4 67.27(7) . 2_445 ?
O5 Th O4 49.89(7) 2_445 2_445 ?
O5 Th O4 131.03(7) . 2_445 ?
O7 Th O4 65.98(6) . 2_445 ?
O7 Th O4 160.36(7) 2_445 2_445 ?
O8 Th O4 110.43(7) 2_445 . ?
O8 Th O4 110.54(7) . . ?
O1 Th O4 67.27(7) 2_445 . ?
O1 Th O4 70.18(6) . . ?
O5 Th O4 131.03(7) 2_445 . ?
O5 Th O4 49.89(7) . . ?
O7 Th O4 160.36(7) . . ?
O7 Th O4 65.98(6) 2_445 . ?
O4 Th O4 129.07(9) 2_445 . ?
O8 Th O2 66.74(7) 2_445 2_445 ?
O8 Th O2 132.21(7) . 2_445 ?
O1 Th O2 49.83(7) 2_445 2_445 ?
O1 Th O2 110.98(6) . 2_445 ?
O5 Th O2 68.03(7) 2_445 2_445 ?
O5 Th O2 112.27(7) . 2_445 ?
O7 Th O2 126.19(7) . 2_445 ?
O7 Th O2 67.74(7) 2_445 2_445 ?
O4 Th O2 104.60(7) 2_445 2_445 ?
O4 Th O2 66.52(7) . 2_445 ?
O8 Th O2 132.22(7) 2_445 . ?
O8 Th O2 66.74(7) . . ?
O1 Th O2 110.98(6) 2_445 . ?
O1 Th O2 49.83(7) . . ?
O5 Th O2 112.27(7) 2_445 . ?
O5 Th O2 68.03(7) . . ?
O7 Th O2 67.74(7) . . ?
O7 Th O2 126.19(7) 2_445 . ?
O4 Th O2 66.52(7) 2_445 . ?
O4 Th O2 104.60(7) . . ?
O2 Th O2 160.40(10) 2_445 . ?
N4 O1 Th 98.01(16) . . ?
N4 O2 Th 97.15(15) . . ?
N5 O4 Th 97.65(15) . . ?
N5 O5 Th 97.74(16) . . ?
N6 O7 Th 97.25(17) . . ?
N6 O8 Th 97.39(17) . . ?
C2 N1 C5 108.4(3) . . ?
C2 N1 C6 125.4(2) . . ?
C5 N1 C6 126.1(3) . . ?
C2 N3 C4 108.1(3) . . ?
C2 N3 C8 125.6(3) . . ?
C4 N3 C8 126.2(3) . . ?
O3 N4 O2 123.1(3) . . ?
O3 N4 O1 121.9(3) . . ?
O2 N4 O1 115.0(2) . . ?
O3 N4 Th 177.7(2) . . ?
O2 N4 Th 57.99(13) . . ?
O1 N4 Th 57.01(13) . . ?
O6 N5 O4 122.6(3) . . ?
O6 N5 O5 122.8(3) . . ?
O4 N5 O5 114.6(2) . . ?
O6 N5 Th 177.0(2) . . ?
O4 N5 Th 57.46(13) . . ?
O5 N5 Th 57.24(14) . . ?
O9 N6 O7 122.3(3) . . ?
O9 N6 O8 122.3(3) . . ?
O7 N6 O8 115.4(2) . . ?
O9 N6 Th 178.4(3) . . ?
O7 N6 Th 57.90(14) . . ?
O8 N6 Th 57.50(14) . . ?
N1 C2 N3 109.4(3) . . ?
C5 C4 N3 107.5(3) . . ?
C4 C5 N1 106.6(3) . . ?
N1 C6 C7 111.2(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th O8 2.548(2) 2_445 ?
Th O8 2.548(2) . ?
Th O1 2.550(2) 2_445 ?
Th O1 2.550(2) . ?
Th O5 2.556(2) 2_445 ?
Th O5 2.556(2) . ?
Th O7 2.559(2) . ?
Th O7 2.559(2) 2_445 ?
Th O4 2.562(2) 2_445 ?
Th O4 2.562(2) . ?
Th O2 2.573(2) 2_445 ?
Th O2 2.573(2) . ?
O1 N4 1.284(3) . ?
O2 N4 1.276(3) . ?
O3 N4 1.209(3) . ?
O4 N5 1.279(3) . ?
O5 N5 1.286(3) . ?
O6 N5 1.204(3) . ?
O7 N6 1.269(3) . ?
O8 N6 1.282(3) . ?
O9 N6 1.208(4) . ?
N1 C2 1.323(4) . ?
N1 C5 1.387(4) . ?
N1 C6 1.473(4) . ?
N3 C2 1.326(4) . ?
N3 C4 1.378(4) . ?
N3 C8 1.466(4) . ?
C4 C5 1.351(5) . ?
C6 C7 1.510(4) . ?
